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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
2-May-2019	INT1_m06sp	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Single point Structure	RM062X	-	-3176.7435794; Eh
2-May-2019	INT2	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization Minimum	RB3LYP	-	-3177.67387630; Eh
2-May-2019	INT3	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization Minimum	RB3LYP	-	-3177.66599070; Eh
2-May-2019	acid_m06sp	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Single point Structure	RM06	-	-420.5522016; Eh
2-May-2019	acid	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization Minimum	RB3LYP	-	-420.822148679; Eh
2-Aug-2018	MDsnap_trimer2_4600	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2222.95552274; eV
2-May-2019	catalyst_H2O_m06sp	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Single point Structure	RM062X	-	-2024.4089164; Eh
2-May-2019	catalyst_H2O	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization Minimum	RB3LYP	-	-2024.97317164; Eh
2-Aug-2018	MDsnap_trimer2_1100	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2221.36400520; eV
2-Aug-2018	MDsnap_trimer1_4400	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2222.20538386; eV

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